N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide

C22H15F3N2O4S — CID 12018920

IUPACN-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
SMILESNS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H15F3N2O4S/c23-22(24,25)31-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(28)27-19-3-1-2-4-20(19)32(26,29)30/h1-4,7-14H,(H,27,28)(H2,26,29,30)
InChIKeyYDRDRHBXFQNDMQ-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.88
Rot. Bonds4

About N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide

N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide (PubChem CID 12018920) has the molecular formula C22H15F3N2O4S and a molecular weight of 460.43 g/mol. Its IUPAC name is N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide.

Molecular Properties

Compound NameN-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
PubChem CID12018920
Molecular FormulaC22H15F3N2O4S
Molecular Weight460.43 g/mol
Exact Mass460.07
IUPAC NameN-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
SMILESNS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C22H15F3N2O4S/c23-22(24,25)31-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(28)27-19-3-1-2-4-20(19)32(26,29)30/h1-4,7-14H,(H,27,28)(H2,26,29,30)
InChIKeyYDRDRHBXFQNDMQ-UHFFFAOYSA-N
XLogP3.88
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-sulfamoylphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 22645726
4-[2-(4-fluorophenyl)ethynyl]-N-(2-sulfamoylphenyl)benzamide
CID 12018921
N-[2-(hexanoylsulfamoyl)phenyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide
CID 10303046
N-(2-sulfamoylphenyl)-4-[6-(trifluoromethoxy)quinolin-2-yl]benzamide
CID 58874653
N-(2-tert-butylphenyl)-4-(trifluoromethoxy)benzamide
CID 2441416
N-[2-(decanoylsulfamoyl)phenyl]-4-(2-phenylethynyl)benzamide;4-(2-phenylethynyl)-N-(2-sulfamoylphenyl)benzamide
CID 158399066
N-(2-ethoxyphenyl)-4-(trifluoromethoxy)benzamide
CID 7935075
N-(2-methoxyphenyl)-4-[[4-(trifluoromethoxy)benzoyl]amino]benzamide
CID 26522670
3-phenyl-N-(2-sulfamoylphenyl)prop-2-ynamide
CID 61129572
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
4-[(2-methylphenyl)sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643217
2-benzamido-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 67342853

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The IUPAC name of N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide (CID 12018920) is N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide.
What is the SMILES notation for N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The canonical SMILES for N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide is NS(=O)(=O)c1ccccc1NC(=O)c1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
The InChIKey is YDRDRHBXFQNDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4S/c23-22(24,25)31-18-13-9-16(10-14-18)6-5-15-7-11-17(12-8-15)21(28)27-19-3-1-2-4-20(19)32(26,29)30/h1-4,7-14H,(H,27,28)(H2,26,29,30).
What are the key properties of N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide?
N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide has a molecular weight of 460.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfamoylphenyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzamide is sourced from PubChem (CID 12018920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).